5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C24H21N7O3 — CID 85470985

IUPAC5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(CC1COc2ccccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H21N7O3/c1-30(12-15-13-33-17-9-5-6-10-18(17)34-15)24-26-11-16-20-19(21(25)29-28-20)23(32)31(22(16)27-24)14-7-3-2-4-8-14/h2-11,15H,12-13H2,1H3,(H3,25,28,29)
InChIKeyPAZVRWIQLYDXLK-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.52
Rot. Bonds4

About 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 85470985) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID85470985
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(CC1COc2ccccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H21N7O3/c1-30(12-15-13-33-17-9-5-6-10-18(17)34-15)24-26-11-16-20-19(21(25)29-28-20)23(32)31(22(16)27-24)14-7-3-2-4-8-14/h2-11,15H,12-13H2,1H3,(H3,25,28,29)
InChIKeyPAZVRWIQLYDXLK-UHFFFAOYSA-N
XLogP2.52
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 85470985) is 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN(CC1COc2ccccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is PAZVRWIQLYDXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-30(12-15-13-33-17-9-5-6-10-18(17)34-15)24-26-11-16-20-19(21(25)29-28-20)23(32)31(22(16)27-24)14-7-3-2-4-8-14/h2-11,15H,12-13H2,1H3,(H3,25,28,29).
What are the key properties of 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 455.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 85470985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).